WorkflowModel Optimization and Selection

This workflow deploys an advanced parameter optimzation protocol with four machine learning methods. In this implementation the choice of features and one hyperparameter per method are being optimized.
The dataset represents a subset of 844 compounds evaluated for activity against CDPK1. More information on the set is available https://www.ebi.ac.uk/chemblntd/#tcams_dataset. See Set 19.